(Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide

C60H119NO4 — CID 138177786

IUPAC(Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H119NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-59(64)61-57(56-62)60(65)58(63)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h27-28,57-58,60,62-63,65H,3-26,29-56H2,1-2H3,(H,61,64)/b28-27-
InChIKeyIKJDETJNRFVFCJ-DQSJHHFOSA-N
MW918.61 g/mol
LogP18.68
Rot. Bonds56

About (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide

(Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide (PubChem CID 138177786) has the molecular formula C60H119NO4 and a molecular weight of 918.61 g/mol. Its IUPAC name is (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide
PubChem CID138177786
Molecular FormulaC60H119NO4
Molecular Weight918.61 g/mol
Exact Mass917.91
IUPAC Name(Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H119NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-59(64)61-57(56-62)60(65)58(63)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h27-28,57-58,60,62-63,65H,3-26,29-56H2,1-2H3,(H,61,64)/b28-27-
InChIKeyIKJDETJNRFVFCJ-DQSJHHFOSA-N
XLogP18.68
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.61
LogP ≤ 518.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide with MolForge

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Related Compounds

(Z)-N-(1,3,4-trihydroxynonadecan-2-yl)heptacos-12-enamide
CID 138303353
(Z)-N-(1,3,4-trihydroxytetradecan-2-yl)henicos-9-enamide
CID 138160180
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)icos-11-enamide
CID 138225246
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide
CID 138151722
(Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide
CID 138252276
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)dotriacont-17-enamide
CID 138135319
(Z)-N-(1,3,4-trihydroxyheptacosan-2-yl)octatriacont-21-enamide
CID 138188962
(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide
CID 138197726
(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octatriacont-21-enamide
CID 138256782
(Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
CID 138246326
(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)hexadec-7-enamide
CID 138220018
(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide
CID 138291642

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide?
The IUPAC name of (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide (CID 138177786) is (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide.
What is the SMILES notation for (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide?
The canonical SMILES for (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide is CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide?
The InChIKey is IKJDETJNRFVFCJ-DQSJHHFOSA-N. The full InChI is InChI=1S/C60H119NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-59(64)61-57(56-62)60(65)58(63)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h27-28,57-58,60,62-63,65H,3-26,29-56H2,1-2H3,(H,61,64)/b28-27-.
What are the key properties of (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide?
(Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide has a molecular weight of 918.61 g/mol, XLogP of 18.68, 56 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3,4-trihydroxydocosan-2-yl)octatriacont-21-enamide is sourced from PubChem (CID 138177786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).